SCHEMBL879296

SCHEMBL879296

O=C(O)C[C@H]1CN(Cc2ccccc2)C[C@@H]1[N+](=O)[O-]

nearest known ligand 0.46

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
S1PR5 Q9H228 3/20 0.46
S1PR1 P21453 1/20 0.46
GBA1 P04062 2/20 0.45
FUCA1 P04066 2/20 0.44
KDM4E B2RXH2 2/20 0.41
ALDH1A1 P00352 2/20 0.41
TBXA2R P21731 1/20 0.41
SIGMAR1 Q99720 3/20 0.40
GRIN2B Q13224 1/20 0.40
MAPT P10636 1/20 0.40
HTT P42858 1/20 0.40

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL6171853 0.84 SIGMAR1 (0.45) S1PR5S1PR1GBA1ALDH1A1SIGMAR1
SCHEMBL844750 0.84 SIGMAR1 (0.45) S1PR5S1PR1GBA1ALDH1A1SIGMAR1
SCHEMBL844751 0.84 SIGMAR1 (0.45) S1PR5S1PR1GBA1ALDH1A1SIGMAR1
SCHEMBL844752 0.84 SIGMAR1 (0.45) S1PR5S1PR1GBA1ALDH1A1SIGMAR1
SCHEMBL7920949 0.84 S1PR5 (0.57) S1PR5S1PR1GBA1FUCA1TBXA2R
SCHEMBL7920948 0.84 S1PR5 (0.57) S1PR5S1PR1GBA1FUCA1TBXA2R
SCHEMBL7920954 0.84 S1PR5 (0.57) S1PR5S1PR1GBA1FUCA1TBXA2R
SCHEMBL6491881 0.79 SCN4A (0.46) S1PR5KDM4ESIGMAR1
SCHEMBL8266080 0.77 ACHE (0.45) S1PR5S1PR1FUCA1KDM4EALDH1A1
SCHEMBL1202294 0.76 CCR5 (0.48) S1PR5S1PR1FUCA1KDM4EALDH1A1

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1432707-B1 AZABICYCLIC-SUBSTITUTED FUSED-HETEROARYL COMPOUNDS FOR THE TREATMENT OF DISEASE PHARMACIA & UPJOHN CO LLC (US) 2012-03-28 EP disclosed